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NCID-ZINC01695046

 MMsINC code: MMs02326097
Type: Neutral
Formula: C8H17NO
SMILES:   OCCN1C(CCC1C)C
InChI:   InChI=1/C8H17NO/c1-7-3-4-8(2)9(7)5-6-10/h7-8,10H,3-6H2,1-2H3/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.23 g/mol  logS: -0.49269  SlogP: 0.8515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172839  Sterimol/B1: 2.32608  Sterimol/B2: 2.68678  Sterimol/B3: 3.15335
  Sterimol/B4: 5.66287  Sterimol/L: 9.37566 
 
 Surface and Volume Properties
  Accessible surface: 337.752  Positive charged surface: 277.167  Negative charged surface: 60.585  Volume: 160.5
  Hydrophobic surface: 265.757  Hydrophilic surface: 71.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02326098
NCID-ZINC01695046